2-tert-butyl-4-(3-ethoxy-2-methyl-3-oxopropyl)piperidine-1-carboxylic acid

C16H29NO4 — CID 176887134

IUPAC2-tert-butyl-4-(3-ethoxy-2-methyl-3-oxopropyl)piperidine-1-carboxylic acid
SMILESCCOC(=O)C(C)CC1CCN(C(=O)O)C(C(C)(C)C)C1
InChIInChI=1S/C16H29NO4/c1-6-21-14(18)11(2)9-12-7-8-17(15(19)20)13(10-12)16(3,4)5/h11-13H,6-10H2,1-5H3,(H,19,20)
InChIKeyBEVDYPAFTBBUIJ-UHFFFAOYSA-N
MW299.41 g/mol
LogP3.38
Rot. Bonds4

About 2-tert-butyl-4-(3-ethoxy-2-methyl-3-oxopropyl)piperidine-1-carboxylic acid

2-tert-butyl-4-(3-ethoxy-2-methyl-3-oxopropyl)piperidine-1-carboxylic acid (PubChem CID 176887134) has the molecular formula C16H29NO4 and a molecular weight of 299.41 g/mol. Its IUPAC name is 2-tert-butyl-4-(3-ethoxy-2-methyl-3-oxopropyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-(3-ethoxy-2-methyl-3-oxopropyl)piperidine-1-carboxylic acid
PubChem CID176887134
Molecular FormulaC16H29NO4
Molecular Weight299.41 g/mol
Exact Mass299.21
IUPAC Name2-tert-butyl-4-(3-ethoxy-2-methyl-3-oxopropyl)piperidine-1-carboxylic acid
SMILESCCOC(=O)C(C)CC1CCN(C(=O)O)C(C(C)(C)C)C1
InChIInChI=1S/C16H29NO4/c1-6-21-14(18)11(2)9-12-7-8-17(15(19)20)13(10-12)16(3,4)5/h11-13H,6-10H2,1-5H3,(H,19,20)
InChIKeyBEVDYPAFTBBUIJ-UHFFFAOYSA-N
XLogP3.38
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(3-ethoxy-2-methyl-3-oxopropyl)piperidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-(3-ethoxy-2-methyl-3-oxopropyl)piperidine-1-carboxylic acid (CID 176887134) is 2-tert-butyl-4-(3-ethoxy-2-methyl-3-oxopropyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-(3-ethoxy-2-methyl-3-oxopropyl)piperidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-(3-ethoxy-2-methyl-3-oxopropyl)piperidine-1-carboxylic acid is CCOC(=O)C(C)CC1CCN(C(=O)O)C(C(C)(C)C)C1.
What is the InChIKey of 2-tert-butyl-4-(3-ethoxy-2-methyl-3-oxopropyl)piperidine-1-carboxylic acid?
The InChIKey is BEVDYPAFTBBUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO4/c1-6-21-14(18)11(2)9-12-7-8-17(15(19)20)13(10-12)16(3,4)5/h11-13H,6-10H2,1-5H3,(H,19,20).
What are the key properties of 2-tert-butyl-4-(3-ethoxy-2-methyl-3-oxopropyl)piperidine-1-carboxylic acid?
2-tert-butyl-4-(3-ethoxy-2-methyl-3-oxopropyl)piperidine-1-carboxylic acid has a molecular weight of 299.41 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(3-ethoxy-2-methyl-3-oxopropyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 176887134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).